Structure Database (LMSD)

OH HO H
Common Name
Sclareol
Systematic Name
(1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-en-1-yl]-2,5,5,8a-tetramethyldecahydronaphthalen-2-ol labd-14-ene-8,13-diol
Synonyms
  • (13R)-Labd-14-ene-8alpha,13beta-diol
LM ID
LMPR0104030010
Formula
C20H36O2
Exact Mass
Calculate m/z
308.27153
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Main

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Labdane and halimane diterpenoids [PR010403]

String Representations

InChiKey (Click to copy)
XVULBTBTFGYVRC-HHUCQEJWSA-N
InChi (Click to copy)
InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1
SMILES (Click to copy)
C1C(C)(C)[C@]2([H])CC[C@@](C)(O)[C@H](CC[C@](O)(C)C=C)[C@@]2(C)CC1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Salvia sclarea (#38869)
Magnoliopsida (#3398)
Höhere Terpenverbindungen L. Zur Kenntnis des Sclareols,
Helv Chim Acta, 1931

Other Databases

Wikipedia
sclareol
KEGG ID
C09183
CHEBI ID
9053
PubChem CID
163263
Cayman ID
30287
PDB ID
UK6
GuidePharm ID
13431

Calculated Physicochemical Properties

Heavy Atoms 22
Rings 2
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 344.78
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 5.27
Molar Refractivity 93.66

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Created at
-
Updated at
21st Feb 2024